MMsINC Database Search


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MMsINC code: MMs01197378

Type: Neutral
Formula: C₁₄H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OC(C)C)\NC1CC1

InChI:

InChI=1/C14H17FN2O2/c1-9(2)19-14(16-12-7-8-12)17-13(18)10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6519 kcal/mol

Physical Properties
Molecular Weight: 264.3 g/mol	logS: -3.59169	SlogP: 2.4989	Reactive groups: 0

Topological Properties
Globularity: 0.144824	Sterimol/B1: 2.48085	Sterimol/B2: 2.57159	Sterimol/B3: 4.7797
Sterimol/B4: 8.24753	Sterimol/L: 13.1564

Surface and Volume Properties
Accessible surface: 526.749	Positive charged surface: 314.09	Negative charged surface: 212.659	Volume: 258.375
Hydrophobic surface: 399.492	Hydrophilic surface: 127.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.